(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C26H24F4N4O3 — CID 165138430

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C26H24F4N4O3/c27-17-10-20(34(14-17)22(35)11-21-31-8-9-37-21)25(36)33-23(15-4-2-1-3-5-15)19-7-6-18(24(28)32-19)16-12-26(29,30)13-16/h1-9,16-17,20,23H,10-14H2,(H,33,36)/t17-,20+,23+/m1/s1
InChIKeyNACCXFBCZGSBSL-MONBJTKQSA-N
MW516.50 g/mol
LogP4.11
Rot. Bonds7

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138430) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138430
Molecular FormulaC26H24F4N4O3
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C26H24F4N4O3/c27-17-10-20(34(14-17)22(35)11-21-31-8-9-37-21)25(36)33-23(15-4-2-1-3-5-15)19-7-6-18(24(28)32-19)16-12-26(29,30)13-16/h1-9,16-17,20,23H,10-14H2,(H,33,36)/t17-,20+,23+/m1/s1
InChIKeyNACCXFBCZGSBSL-MONBJTKQSA-N
XLogP4.11
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138430) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is NACCXFBCZGSBSL-MONBJTKQSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c27-17-10-20(34(14-17)22(35)11-21-31-8-9-37-21)25(36)33-23(15-4-2-1-3-5-15)19-7-6-18(24(28)32-19)16-12-26(29,30)13-16/h1-9,16-17,20,23H,10-14H2,(H,33,36)/t17-,20+,23+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).